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Molecule
2-Bromoisobutyrophenone
CAS: 10409-54-8 · C10H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10409-54-8
- Molecular Formula
- C10H11BrO
- Molecular Mass
- 227.10 g/mol
Identifiers
CAS Registry Number
10409-54-8
SMILES
CC(C)(Br)C(=O)c1ccccc1
InChI Key
QMOSZSHTSOWPRX-UHFFFAOYSA-N
InChI
InChI=1S/C10H11BrO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3
Names and Synonyms
- 2-Bromoisobutyrophenone Systematic Name
- 1-Propanone, 2-bromo-2-methyl-1-phenyl- Synonym
- Propiophenone, 2-bromo-2-methyl- Synonym
- 2-Bromo-2-methyl-1-phenyl-1-propanone Synonym
- 2-Bromo-2-methylpropiophenone Synonym
- α-Bromoisobutyrophenone Synonym
- 2-Bromoisobutyrophenone Synonym
- 2-Benzoyl-2-bromopropane Synonym
- α,α-Dimethylphenacyl bromide Synonym
- α-Bromoisopropyl phenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.10 g/mol | CAS Common Chemistry |
| 227.10100000000003 g/mol | RDKit | |
| 227.101 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.3613 g/cm3 @ 14.400009765625 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMOSZSHTSOWPRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromoisobutyrophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0428000000000015 | RDKit |
| 3.0428 | RDKit | |
| 3.0 | chempirical lib | |
| Molar Refractivity | 53.77850000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 225.999327072 g/mol | RDKit |
| Boiling Point | 135-137 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 227.10 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11BrO.
